4-(cyclopropylmethoxy)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one

C17H20O5S — CID 139415586

IUPAC4-(cyclopropylmethoxy)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(OCC2CC2)C1=O
InChIInChI=1S/C17H20O5S/c1-17(2)16(18)15(21-10-11-4-5-11)14(22-17)12-6-8-13(9-7-12)23(3,19)20/h6-9,11H,4-5,10H2,1-3H3
InChIKeyVGKSBYMZACNBLG-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.56
Rot. Bonds5

About 4-(cyclopropylmethoxy)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one

4-(cyclopropylmethoxy)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 139415586) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID139415586
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name4-(cyclopropylmethoxy)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(OCC2CC2)C1=O
InChIInChI=1S/C17H20O5S/c1-17(2)16(18)15(21-10-11-4-5-11)14(22-17)12-6-8-13(9-7-12)23(3,19)20/h6-9,11H,4-5,10H2,1-3H3
InChIKeyVGKSBYMZACNBLG-UHFFFAOYSA-N
XLogP2.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 4-(cyclopropylmethoxy)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (CID 139415586) is 4-(cyclopropylmethoxy)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 4-(cyclopropylmethoxy)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 4-(cyclopropylmethoxy)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(OCC2CC2)C1=O.
What is the InChIKey of 4-(cyclopropylmethoxy)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is VGKSBYMZACNBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S/c1-17(2)16(18)15(21-10-11-4-5-11)14(22-17)12-6-8-13(9-7-12)23(3,19)20/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of 4-(cyclopropylmethoxy)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
4-(cyclopropylmethoxy)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 336.41 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 139415586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).